| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793435
Max Phase: Preclinical
Molecular Formula: C15H16FN5O2
Molecular Weight: 317.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
Standard InChI: InChI=1S/C15H16FN5O2/c16-12-10-17-15(19-14(12)21-5-7-23-8-6-21)20-18-9-11-3-1-2-4-13(11)22/h1-4,9-10,22H,5-8H2,(H,17,19,20)/b18-9+
Standard InChI Key: HUWDYOJFOOSSNI-GIJQJNRQSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 317.32 | Molecular Weight (Monoisotopic): 317.1288 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 3.58 | CX LogP: 2.88 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
Source
Source(1):